5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine

C30H23F3IrN3 — CID 168822113

About 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine (PubChem CID 168822113) has the molecular formula C30H23F3IrN3 and a molecular weight of 674.75 g/mol. Its IUPAC name is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine
• PubChem CID: 168822113
• Molecular Formula: C30H23F3IrN3
• Molecular Weight: 674.75 g/mol
• Exact Mass: 675.15
• IUPAC Name: 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine
• SMILES: Cc1ccnc(-c2[c-]c(C(F)(F)F)ccc2)c1-c1ccccc1.[Ir+3].[c-]1cccc2c1C1[N-]C=CN1CC2
• InChI: InChI=1S/C19H13F3N.C11H10N2.Ir/c1-13-10-11-23-18(17(13)14-6-3-2-4-7-14)15-8-5-9-16(12-15)19(20,21)22;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-11H,1H3;1-3,6,8,11H,5,7H2;/q-1;-2;+3
• InChIKey: OHKANZYUGSUAEX-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 30.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine?

The IUPAC name of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine (CID 168822113) is 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine.

What is the SMILES notation for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine?

The canonical SMILES for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine is Cc1ccnc(-c2[c-]c(C(F)(F)F)ccc2)c1-c1ccccc1.[Ir+3].[c-]1cccc2c1C1[N-]C=CN1CC2.

What is the InChIKey of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine?

The InChIKey is OHKANZYUGSUAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N.C11H10N2.Ir/c1-13-10-11-23-18(17(13)14-6-3-2-4-7-14)15-8-5-9-16(12-15)19(20,21)22;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-11H,1H3;1-3,6,8,11H,5,7H2;/q-1;-2;+3.

What are the key properties of 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine?

5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine has a molecular weight of 674.75 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);4-methyl-3-phenyl-2-[3-(trifluoromethyl)benzene-2-id-1-yl]pyridine is sourced from PubChem (CID 168822113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).